25265767 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 8 8 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 6 7 7 8 8 9 9 10 10 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 18 19 19 20 21 21 22 22 22 23 23 23 23 24 24 24 25 25 26 26 26 27 27 27 28 28 29 29 31 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 38 39 39 39 40 40 41 41 41 42 43 43 43 44 44 44 45 45 45 46 46 46 47 47 47 48 48 49 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4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 4.2289 5.0295 6.0295 1.2434 3.5087 9.5295 16.0587 14.1619 13.4896 17.332 17.332 3.5295 2.5816 6.0295 8.0295 1.8614 9.0295 15.2497 11.0295 16.0587 14.7497 15.9307 1.9907 1.9907 2.9418 1.0445 1.0445 2.9418 0.4609 3.2508 4.5295 5.0295 4.5295 2.8907 4.0295 5.3956 3.6635 6.5295 3.8688 7.5295 8.0295 2.2215 7.5295 9.0295 4.1778 8.0295 9.5295 9.0295 2.1704 2.5305 2.9136 1.9625 5.156 9.0295 9.5295 10.5295 14.7497 14.4407 15.7497 15.2497 16.3375 9.5295 10.5295 14.4407 15.7497 16.3375 1.9896 1.9896 3.5541 1.2955 0.5071 0.5071 1.2955 2.6896 3.4787 0 0 5.3395 1.9752 6.3395 3.3055 3.4926 3.7195 4.5665 5.0856 5.9325 5.7056 3.9735 3.1266 3.3535 3.8904 4.4828 8.1495 7.4095 7.0546 7.0546 9.6122 8.9219 4.1562 3.5639 7.4469 8.1372 10.0045 10.0045 8.9219 9.6122 1.5513 7.7195 3.4021 3.2046 2.0488 1.3429 1.255 5.2849 5.7624 5.0271 10.8395 14.1373 14.3437 16.3621 14.6973 15.7802 16.5084 9.2195 14.4141 13.0289 10.8395 13.851 17.6964 16.2952 15.3141 6.9087 5.8067 2.3426 8.9302 10.2971 3.2087 5.1904 3.4303 5.4994 3.5348 9.0215 4.9407 7.4439 4.0747 4.0747 10.8323 5.8067 6.7782 5.8067 7.366 8.317 10.0396 5.4407 4.4407 5.7497 5.7454 4.136 4.1317 4.9407 6.7008 4.9407 4.0747 3.2087 8.395 2.3426 2.7087 3.7087 3.2087 8.6029 3.2087 2.3426 9.1381 1.4766 2.3426 9.554 0.6106 1.4766 0.6106 11.7834 10.0892 12.4525 12.7615 9.7619 4.0747 4.9407 4.9407 4.2393 5.1904 4.2393 5.7782 3.4303 6.6728 6.6728 7.366 8.317 9.126 6.2907 3.5907 5.8467 6.3124 6.0547 3.8268 3.5691 3.5653 3.8217 5.3554 4.526 4.6116 7.315 4.6116 7.9342 2.6526 1.8057 2.0326 2.1717 2.3987 3.2456 4.2456 4.0187 3.1717 7.9833 8.5166 3.2087 2.3426 1.8751 1.0781 2.5547 2.9532 10.1736 9.6402 0.3985 0 1.0781 1.8751 0 0.3985 11.8158 4.6116 12.0708 12.9999 13.3755 12.7399 10.7034 9.1554 9.8908 10.3683 4.4038 4.3363 5.8027 4.3363 6.0597 3.1585 2.8343 7.2097 2.8639 5.0845 7.2097 7.1744 3.0332 10.5412 10.1044 8 8 8 8 8 8 8 8 8 5 5 5 5 6 5 8 5 5 6 6 8 17 17 18 18 19 19 20 21 21 23 24 25 32 34 40 55 57 58 59 60 62 55 62 20 64 56 63 65 64 65 67 68 30 14 13 15 56 8 9 61 18 63 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1550 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 15 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 17 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FFC000000000000000000000018000001E2C488003C400000000016000001E000001E00180800000F3CE197062F9017C81600AA019777740090802F1792A01D5081B8744083585A40C8201E40880F1E02D300C1F8B9828F80000000000000000000000000000000000008000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3S,3aS,6aR)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethyl-butanoyl]-N-[(1S)-1-[2-(cyclopropylamino)-2-oxo-acetyl]butyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1,2,4-triazole-3-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3S,3aS,6aR)-2-[(2S)-2-[[(2S)-2-cyclohexyl-1-oxo-2-[[oxo(2-pyrazinyl)methyl]amino]ethyl]amino]-3,3-dimethyl-1-oxobutyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3<I>S</I>,3<I>a</I><I>S</I>,6<I>a</I><I>R</I>)-2-[(2<I>S</I>)-2-[[(2<I>S</I>)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-<I>N</I>-[(3<I>S</I>)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,3<I>a</I>,4,5,6,6<I>a</I>-hexahydro-1<I>H</I>-cyclopenta[c]pyrrole-3-carboxamide;1-[(2<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3S,3aS,6aR)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3S,3aS,6aR)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazin-2-ylcarbonylamino)ethanoyl]amino]-3,3-dimethyl-butanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-bis(oxidanylidene)hexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;1-[(2R,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3S,3aS,6aR)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazinoylamino)acetyl]amino]-3,3-dimethyl-butanoyl]-N-[(1S)-1-[2-(cyclopropylamino)-2-keto-acetyl]butyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]-1,2,4-triazole-3-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C36H53N7O6.C8H12N4O5/c1-5-10-25(29(44)34(48)39-23-15-16-23)40-33(47)28-24-14-9-13-22(24)20-43(28)35(49)30(36(2,3)4)42-32(46)27(21-11-7-6-8-12-21)41-31(45)26-19-37-17-18-38-26;9-6(16)7-10-2-12(11-7)8-5(15)4(14)3(1-13)17-8/h17-19,21-25,27-28,30H,5-16,20H2,1-4H3,(H,39,48)(H,40,47)(H,41,45)(H,42,46);2-5,8,13-15H,1H2,(H2,9,16)/t22-,24-,25-,27-,28-,30+;3-,4-,5-,8-/m01/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QPBMDCMPQSOJOX-QYXZFZDUSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 923.48650193 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C44H65N11O11 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 924.1 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCC(C(=O)C(=O)NC1CC1)NC(=O)C2C3CCCC3CN2C(=O)C(C(C)(C)C)NC(=O)C(C4CCCCC4)NC(=O)C5=NC=CN=C5.C1=NC(=NN1C2C(C(C(O2)CO)O)O)C(=O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC[C@@H](C(=O)C(=O)NC1CC1)NC(=O)[C@@H]2[C@H]3CCC[C@H]3CN2C(=O)[C@H](C(C)(C)C)NC(=O)[C@H](C4CCCCC4)NC(=O)C5=NC=CN=C5.C1=NC(=NN1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)C(=O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 323 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 923.48650193 66 10 10 0 0 0 0 0 2 -1